2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine

C67H49N3 — CID 155475793

IUPAC2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(C4C=CC(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)=CC4)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C67H49N3/c1-66(2)57-27-12-14-29-59(57)67(60-30-15-13-28-58(60)66)56-41-40-53(48-38-34-46(35-39-48)45-32-36-47(37-33-45)52-25-16-24-51(42-52)44-18-6-3-7-19-44)43-55(56)62-54(26-17-31-61(62)67)65-69-63(49-20-8-4-9-21-49)68-64(70-65)50-22-10-5-11-23-50/h3-38,40-43,48H,39H2,1-2H3
InChIKeyWTIKAYHAACRFQQ-UHFFFAOYSA-N
MW896.15 g/mol
LogP16.34
Rot. Bonds7

About 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine

2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155475793) has the molecular formula C67H49N3 and a molecular weight of 896.15 g/mol. Its IUPAC name is 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155475793
Molecular FormulaC67H49N3
Molecular Weight896.15 g/mol
Exact Mass895.39
IUPAC Name2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccc(C4C=CC(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)=CC4)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C67H49N3/c1-66(2)57-27-12-14-29-59(57)67(60-30-15-13-28-58(60)66)56-41-40-53(48-38-34-46(35-39-48)45-32-36-47(37-33-45)52-25-16-24-51(42-52)44-18-6-3-7-19-44)43-55(56)62-54(26-17-31-61(62)67)65-69-63(49-20-8-4-9-21-49)68-64(70-65)50-22-10-5-11-23-50/h3-38,40-43,48H,39H2,1-2H3
InChIKeyWTIKAYHAACRFQQ-UHFFFAOYSA-N
XLogP16.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 153302614
4-[9',9'-dimethyl-6-[4-[4-(3-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]spiro[7,8-dihydrofluorene-9,10'-anthracene]-4-yl]-2,6-diphenylpyrimidine
CID 155475733
2-[9,9-dimethyl-6'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 153293179
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
4-[6'-(5,6-dimethyl-4a,5,6,7-tetrahydronaphthalen-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine
CID 155475727
2-[3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166565386
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153302560
2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153293234
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-1,3,5-triazine
CID 153287675
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine (CID 155475793) is 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccc(C4C=CC(c5ccc(-c6cccc(-c7ccccc7)c6)cc5)=CC4)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21.
What is the InChIKey of 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is WTIKAYHAACRFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49N3/c1-66(2)57-27-12-14-29-59(57)67(60-30-15-13-28-58(60)66)56-41-40-53(48-38-34-46(35-39-48)45-32-36-47(37-33-45)52-25-16-24-51(42-52)44-18-6-3-7-19-44)43-55(56)62-54(26-17-31-61(62)67)65-69-63(49-20-8-4-9-21-49)68-64(70-65)50-22-10-5-11-23-50/h3-38,40-43,48H,39H2,1-2H3.
What are the key properties of 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine?
2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 896.15 g/mol, XLogP of 16.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-6'-[4-[4-(3-phenylphenyl)phenyl]cyclohexa-2,4-dien-1-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155475793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).